N-[2-(4-methoxyphenyl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 703797
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)CCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H36N4O3/c1-18(2)17-29-23-9-6-20(26-11-10-19-4-7-21(31-3)8-5-19)16-22(23)24(27-29)25(30)28-12-14-32-15-13-28/h4-5,7-8,18,20,26H,6,9-17H2,1-3H3
• InChIKey: MZNZQJXQJGNCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-[2-(4-methoxyphenyl)ethyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.087668985
• LogD (pH = 7.4): 0.73756546
• Log P: 3.1215425
• 摩尔折射率: 137.726 cm^3
• 极化性: 48.32073 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.66
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6